[4-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate

C26H28ClN7O5 — CID 4589827

About [4-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate

[4-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate (PubChem CID 4589827) has the molecular formula C26H28ClN7O5 and a molecular weight of 554.01 g/mol. Its IUPAC name is [4-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate.

Molecular Properties

• Compound Name: [4-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
• PubChem CID: 4589827
• Molecular Formula: C26H28ClN7O5
• Molecular Weight: 554.01 g/mol
• Exact Mass: 553.18
• IUPAC Name: [4-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
• SMILES: COc1cc(C=NNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OC(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C26H28ClN7O5/c1-36-22-16-18(2-7-21(22)39-23(35)19-3-5-20(27)6-4-19)17-28-32-24-29-25(33-8-12-37-13-9-33)31-26(30-24)34-10-14-38-15-11-34/h2-7,16-17H,8-15H2,1H3,(H,29,30,31,32)
• InChIKey: HYQFOHOPHRDZHF-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 123.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.01
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate?

The IUPAC name of [4-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate (CID 4589827) is [4-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate.

What is the SMILES notation for [4-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate?

The canonical SMILES for [4-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate is COc1cc(C=NNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OC(=O)c1ccc(Cl)cc1.

What is the InChIKey of [4-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate?

The InChIKey is HYQFOHOPHRDZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN7O5/c1-36-22-16-18(2-7-21(22)39-23(35)19-3-5-20(27)6-4-19)17-28-32-24-29-25(33-8-12-37-13-9-33)31-26(30-24)34-10-14-38-15-11-34/h2-7,16-17H,8-15H2,1H3,(H,29,30,31,32).

What are the key properties of [4-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate?

[4-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate has a molecular weight of 554.01 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate is sourced from PubChem (CID 4589827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).